(Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal

C13H19N3O2 — CID 155778382

IUPAC(Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal
SMILESN/C(=C\N(N)CCc1ccc(O)cc1)CCC=O
InChIInChI=1S/C13H19N3O2/c14-12(2-1-9-17)10-16(15)8-7-11-3-5-13(18)6-4-11/h3-6,9-10,18H,1-2,7-8,14-15H2/b12-10-
InChIKeySCKNDMKDLVCFFP-BENRWUELSA-N
MW249.31 g/mol
LogP0.89
Rot. Bonds7

About (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal

(Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal (PubChem CID 155778382) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal.

Molecular Properties

Compound Name(Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal
PubChem CID155778382
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal
SMILESN/C(=C\N(N)CCc1ccc(O)cc1)CCC=O
InChIInChI=1S/C13H19N3O2/c14-12(2-1-9-17)10-16(15)8-7-11-3-5-13(18)6-4-11/h3-6,9-10,18H,1-2,7-8,14-15H2/b12-10-
InChIKeySCKNDMKDLVCFFP-BENRWUELSA-N
XLogP0.89
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal?
The IUPAC name of (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal (CID 155778382) is (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal.
What is the SMILES notation for (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal?
The canonical SMILES for (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal is N/C(=C\N(N)CCc1ccc(O)cc1)CCC=O.
What is the InChIKey of (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal?
The InChIKey is SCKNDMKDLVCFFP-BENRWUELSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-12(2-1-9-17)10-16(15)8-7-11-3-5-13(18)6-4-11/h3-6,9-10,18H,1-2,7-8,14-15H2/b12-10-.
What are the key properties of (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal?
(Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal has a molecular weight of 249.31 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-5-[amino-[2-(4-hydroxyphenyl)ethyl]amino]pent-4-enal is sourced from PubChem (CID 155778382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).